3-(1-hydroxyethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde

C13H22O2 — CID 143261602

IUPAC3-(1-hydroxyethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde
SMILESCC(O)C1CC2CCCCC2CC1C=O
InChIInChI=1S/C13H22O2/c1-9(15)13-7-11-5-3-2-4-10(11)6-12(13)8-14/h8-13,15H,2-7H2,1H3
InChIKeyKGCINBRDADSVHJ-UHFFFAOYSA-N
MW210.32 g/mol
LogP2.40
Rot. Bonds2

About 3-(1-hydroxyethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde

3-(1-hydroxyethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde (PubChem CID 143261602) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 3-(1-hydroxyethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde.

Molecular Properties

Compound Name3-(1-hydroxyethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde
PubChem CID143261602
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name3-(1-hydroxyethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde
SMILESCC(O)C1CC2CCCCC2CC1C=O
InChIInChI=1S/C13H22O2/c1-9(15)13-7-11-5-3-2-4-10(11)6-12(13)8-14/h8-13,15H,2-7H2,1H3
InChIKeyKGCINBRDADSVHJ-UHFFFAOYSA-N
XLogP2.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxyethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde?
The IUPAC name of 3-(1-hydroxyethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde (CID 143261602) is 3-(1-hydroxyethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde.
What is the SMILES notation for 3-(1-hydroxyethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde?
The canonical SMILES for 3-(1-hydroxyethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde is CC(O)C1CC2CCCCC2CC1C=O.
What is the InChIKey of 3-(1-hydroxyethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde?
The InChIKey is KGCINBRDADSVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-9(15)13-7-11-5-3-2-4-10(11)6-12(13)8-14/h8-13,15H,2-7H2,1H3.
What are the key properties of 3-(1-hydroxyethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde?
3-(1-hydroxyethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde has a molecular weight of 210.32 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxyethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde is sourced from PubChem (CID 143261602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).